2-butyl-1-undecylpiperidin-1-ium acetate

C22H45NO2 — CID 171569825

IUPAC2-butyl-1-undecylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCC[NH+]1CCCCC1CCCC
InChIInChI=1S/C20H41N.C2H4O2/c1-3-5-7-8-9-10-11-12-14-18-21-19-15-13-17-20(21)16-6-4-2;1-2(3)4/h20H,3-19H2,1-2H3;1H3,(H,3,4)
InChIKeyCUPHCFFNDBABQJ-UHFFFAOYSA-N
MW355.61 g/mol
LogP3.90
Rot. Bonds13

About 2-butyl-1-undecylpiperidin-1-ium acetate

2-butyl-1-undecylpiperidin-1-ium acetate (PubChem CID 171569825) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 2-butyl-1-undecylpiperidin-1-ium acetate.

Molecular Properties

Compound Name2-butyl-1-undecylpiperidin-1-ium acetate
PubChem CID171569825
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name2-butyl-1-undecylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCC[NH+]1CCCCC1CCCC
InChIInChI=1S/C20H41N.C2H4O2/c1-3-5-7-8-9-10-11-12-14-18-21-19-15-13-17-20(21)16-6-4-2;1-2(3)4/h20H,3-19H2,1-2H3;1H3,(H,3,4)
InChIKeyCUPHCFFNDBABQJ-UHFFFAOYSA-N
XLogP3.90
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-undecylpiperidin-1-ium acetate?
The IUPAC name of 2-butyl-1-undecylpiperidin-1-ium acetate (CID 171569825) is 2-butyl-1-undecylpiperidin-1-ium acetate.
What is the SMILES notation for 2-butyl-1-undecylpiperidin-1-ium acetate?
The canonical SMILES for 2-butyl-1-undecylpiperidin-1-ium acetate is CC(=O)[O-].CCCCCCCCCCC[NH+]1CCCCC1CCCC.
What is the InChIKey of 2-butyl-1-undecylpiperidin-1-ium acetate?
The InChIKey is CUPHCFFNDBABQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N.C2H4O2/c1-3-5-7-8-9-10-11-12-14-18-21-19-15-13-17-20(21)16-6-4-2;1-2(3)4/h20H,3-19H2,1-2H3;1H3,(H,3,4).
What are the key properties of 2-butyl-1-undecylpiperidin-1-ium acetate?
2-butyl-1-undecylpiperidin-1-ium acetate has a molecular weight of 355.61 g/mol, XLogP of 3.90, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-undecylpiperidin-1-ium acetate is sourced from PubChem (CID 171569825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).